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Molecular dynamics and free energy studies on Aurora kinase A and its mutant bound with MLN8054: insight into molecular mechanism of subtype selectivity

24 Aug 2012

Abstract excerpt

Because of the high conservation of ATP-binding sites in kinases, the quest for selective kinase inhibitors has been increasingly urgent in recent years. The Aurora kinase family represents attractive targets in cancer therapy and several small molecule inhibitors targeting Aurora kinases are undergoing clinical trials. Among them, MLN8054 has been proved to be a selective Aurora-A inhibitor, and is currently...

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PMID: 22990663
DOI: 10.1039/c2mb25217a

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